#------------------------------------------------------------------------------ #$Date: 2021-07-14 10:44:51 +0300 (Wed, 14 Jul 2021) $ #$Revision: 267529 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564148.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1564148 loop_ _publ_author_name 'Shubin, Kirill' 'B\=erzi\,n\2sigma(I) _cod_data_source_file IVMmtbe.cif _cod_data_source_block imtb _cod_original_cell_volume 10108.5(1) _cod_original_formula_sum 'C98.10 H152.20 O28.50' _cod_database_code 1564148 _shelx_title ' mof184c_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.03 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O41 O 0.30875(16) 0.66925(9) 0.23154(10) 0.0320(5) Uani 1 1 d . . . O21 O 0.16868(17) 0.87760(11) 0.06667(12) 0.0371(6) Uani 1 1 d . . . O26 O 0.23604(16) 0.73547(11) -0.01049(10) 0.0348(5) Uani 1 1 d . . . O96 O 1.15676(17) 0.55420(10) 0.56261(12) 0.0378(6) Uani 1 1 d . . . O97 O 1.12123(16) 0.48449(11) 0.50273(10) 0.0332(5) Uani 1 1 d . . . O43 O 0.33710(16) 0.58324(10) 0.26747(11) 0.0345(5) Uani 1 1 d . . . O1K O 0.97273(19) 0.76558(12) 0.48207(11) 0.0411(6) Uani 1 1 d . . . O1M O 0.89499(18) 0.92729(11) 0.27478(12) 0.0384(6) Uani 1 1 d . . . O0P O 0.98344(19) 0.77068(11) 0.30679(11) 0.0396(6) Uani 1 1 d . . . O9K O 0.8748(2) 0.85530(12) 0.33583(11) 0.0424(6) Uani 1 1 d . . . O27 O 0.34440(17) 0.79428(13) -0.02374(11) 0.0404(6) Uani 1 1 d . . . O49 O 0.52822(17) 0.61408(14) 0.33359(13) 0.0458(7) Uani 1 1 d . . . O91 O 0.92305(19) 0.52044(12) 0.60698(12) 0.0427(6) Uani 1 1 d . . . O1 O 0.05214(17) 0.97780(11) 0.21115(14) 0.0443(7) Uani 1 1 d . . . O7M O 0.6862(2) 0.97570(13) 0.27489(14) 0.0469(7) Uani 1 1 d . . . H7M H 0.6765 1.0002 0.2533 0.070 Uiso 1 1 calc R . . O3K O 1.0113(3) 0.85234(12) 0.45279(13) 0.0541(9) Uani 1 1 d . . . O37 O 0.25595(18) 0.97619(14) 0.1699(2) 0.0590(10) Uani 1 1 d . . . H37 H 0.2816 0.9538 0.1525 0.088 Uiso 1 1 calc R . . O39 O 0.03833(19) 1.08390(11) 0.19589(16) 0.0492(8) Uani 1 1 d . . . H39 H 0.0253 1.0668 0.2231 0.074 Uiso 1 1 calc R . . O71 O 0.6695(2) 0.55541(16) 0.67896(17) 0.0653(11) Uani 1 1 d . . . O8M O 0.6729(2) 0.87312(14) 0.22368(18) 0.0615(9) Uani 1 1 d . . . O60 O 0.5642(2) 0.63695(15) 0.22599(17) 0.0584(9) Uani 1 1 d . . . O51 O 0.5889(2) 0.53721(16) 0.37210(13) 0.0533(8) Uani 1 1 d . . . C0M C 0.8836(3) 0.87083(15) 0.28034(15) 0.0378(8) Uani 1 1 d . . . H0M H 0.9305 0.8522 0.2654 0.045 Uiso 1 1 calc R . . O7I O 0.7452(3) 0.5124(3) 0.54944(19) 0.098(2) Uani 1 1 d . . . C11 C 0.1717(2) 0.81642(14) 0.22569(15) 0.0317(7) Uani 1 1 d . . . H11 H 0.1194 0.8138 0.2383 0.038 Uiso 1 1 calc R . . C25 C 0.2633(2) 0.78363(17) -0.03670(15) 0.0354(8) Uani 1 1 d . . . C18 C 0.2455(2) 0.73733(15) 0.04747(14) 0.0339(7) Uani 1 1 d . . . H18 H 0.3022 0.7427 0.0558 0.041 Uiso 1 1 calc R . . C42 C 0.3402(2) 0.61721(14) 0.22029(15) 0.0335(7) Uani 1 1 d . . . H42 H 0.3080 0.6004 0.1915 0.040 Uiso 1 1 calc R . . C6K C 0.9685(3) 0.78544(15) 0.36155(15) 0.0355(8) Uani 1 1 d . . . H6K H 0.9224 0.7648 0.3750 0.043 Uiso 1 1 calc R . . O93 O 0.8858(3) 0.4377(2) 0.5769(2) 0.098(2) Uani 1 1 d . . . C95 C 1.1355(3) 0.49818(15) 0.55803(16) 0.0360(8) Uani 1 1 d . . . C15 C 0.1920(2) 0.67014(13) 0.17148(15) 0.0321(7) Uani 1 1 d . . . C3M C 0.7541(3) 0.94550(15) 0.25636(16) 0.0377(8) Uani 1 1 d . . . H3M H 0.7645 0.9542 0.2181 0.045 Uiso 1 1 calc R . . O23 O 0.2614(3) 0.94280(15) 0.0601(3) 0.104(2) Uani 1 1 d . . . C44 C 0.3894(2) 0.59959(16) 0.31136(16) 0.0346(7) Uani 1 1 d . . . H44 H 0.3753 0.6362 0.3238 0.042 Uiso 1 1 calc R . . C2M C 0.8271(3) 0.95959(15) 0.29023(17) 0.0383(8) Uani 1 1 d . . . H2M H 0.8150 0.9525 0.3286 0.046 Uiso 1 1 calc R . . C19 C 0.1983(2) 0.78432(15) 0.07160(15) 0.0343(7) Uani 1 1 d . . . H19A H 0.1417 0.7785 0.0657 0.041 Uiso 1 1 calc R . . H19B H 0.2077 0.7862 0.1105 0.041 Uiso 1 1 calc R . . C20 C 0.2235(2) 0.83707(15) 0.04534(16) 0.0339(7) Uani 1 1 d . . . H20 H 0.2784 0.8461 0.0559 0.041 Uiso 1 1 calc R . . C16 C 0.2402(2) 0.67893(14) 0.12971(15) 0.0353(7) Uani 1 1 d . . . H16 H 0.2940 0.6834 0.1383 0.042 Uiso 1 1 calc R . . C10 C 0.1961(2) 0.86644(14) 0.19961(16) 0.0339(7) Uani 1 1 d . . . H10 H 0.2476 0.8679 0.1853 0.041 Uiso 1 1 calc R . . C13 C 0.1965(2) 0.72154(14) 0.26112(14) 0.0326(7) Uani 1 1 d . . . H13 H 0.1381 0.7209 0.2637 0.039 Uiso 1 1 calc R . . C12 C 0.2205(2) 0.77350(13) 0.23275(15) 0.0311(7) Uani 1 1 d . . . H12 H 0.2723 0.7760 0.2193 0.037 Uiso 1 1 calc R . . C24 C 0.2171(3) 0.83356(17) -0.01609(16) 0.0405(8) Uani 1 1 d . . . H24A H 0.2389 0.8663 -0.0324 0.049 Uiso 1 1 calc R . . H24B H 0.1614 0.8307 -0.0266 0.049 Uiso 1 1 calc R . . C7K C 1.0405(3) 0.77356(16) 0.39772(17) 0.0424(9) Uani 1 1 d . . . H7KA H 1.0483 0.7345 0.4000 0.051 Uiso 1 1 calc R . . H7KB H 1.0880 0.7892 0.3813 0.051 Uiso 1 1 calc R . . C98 C 1.1898(2) 0.48863(15) 0.46749(16) 0.0340(7) Uani 1 1 d . . . H98 H 1.2115 0.5256 0.4703 0.041 Uiso 1 1 calc R . . C2I C 1.1597(2) 0.47993(17) 0.40950(16) 0.0383(8) Uani 1 1 d . . . H2I H 1.2063 0.4809 0.3854 0.046 Uiso 1 1 calc R . . C85 C 1.0364(3) 0.72919(17) 0.56437(17) 0.0431(9) Uani 1 1 d . . . C2 C 0.0676(2) 0.92027(15) 0.21641(18) 0.0361(8) Uani 1 1 d . . . H2A H 0.0287 0.8995 0.1958 0.043 Uiso 1 1 calc R . . H2B H 0.0647 0.9093 0.2543 0.043 Uiso 1 1 calc R . . C86 C 1.0723(3) 0.69183(16) 0.53377(17) 0.0413(9) Uani 1 1 d . . . H86 H 1.0605 0.6925 0.4968 0.050 Uiso 1 1 calc R . . C84 C 0.9780(3) 0.76970(18) 0.54006(17) 0.0450(9) Uani 1 1 d . . . H84 H 0.9965 0.8064 0.5492 0.054 Uiso 1 1 calc R . . C89 C 1.0190(3) 0.58277(16) 0.57491(18) 0.0416(9) Uani 1 1 d . . . H89A H 1.0268 0.5925 0.6128 0.050 Uiso 1 1 calc R . . H89B H 0.9779 0.6063 0.5600 0.050 Uiso 1 1 calc R . . C17 C 0.2196(3) 0.68272(15) 0.06995(15) 0.0367(8) Uani 1 1 d . . . H17A H 0.1624 0.6783 0.0652 0.044 Uiso 1 1 calc R . . H17B H 0.2463 0.6538 0.0502 0.044 Uiso 1 1 calc R . . C1I C 1.2048(3) 0.46555(15) 0.58161(17) 0.0409(9) Uani 1 1 d . . . H1IA H 1.2200 0.4813 0.6163 0.049 Uiso 1 1 calc R . . H1IB H 1.1870 0.4286 0.5883 0.049 Uiso 1 1 calc R . . C3 C 0.1501(2) 0.91110(15) 0.19443(17) 0.0358(8) Uani 1 1 d . . . C31 C 0.2520(3) 0.77654(18) -0.09759(16) 0.0409(8) Uani 1 1 d . . . H31A H 0.1991 0.7620 -0.1044 0.049 Uiso 1 1 calc R . . H31B H 0.2552 0.8119 -0.1150 0.049 Uiso 1 1 calc R . . C2K C 1.0304(3) 0.79638(16) 0.45450(18) 0.0439(9) Uani 1 1 d . . . H2K H 1.0814 0.7923 0.4738 0.053 Uiso 1 1 calc R . . C94 C 1.0582(3) 0.48629(16) 0.58857(16) 0.0387(8) Uani 1 1 d . . . H94A H 1.0422 0.4490 0.5817 0.046 Uiso 1 1 calc R . . H94B H 1.0674 0.4902 0.6273 0.046 Uiso 1 1 calc R . . C88 C 1.0967(2) 0.59138(15) 0.54378(16) 0.0353(7) Uani 1 1 d . . . H88 H 1.0872 0.5854 0.5049 0.042 Uiso 1 1 calc R . . C5K C 0.9488(3) 0.84547(15) 0.36296(16) 0.0402(9) Uani 1 1 d . . . H5K H 0.9916 0.8662 0.3453 0.048 Uiso 1 1 calc R . . O9I O 0.5496(3) 0.4760(3) 0.6686(3) 0.103(2) Uani 1 1 d . . . H9I H 0.5566 0.4927 0.6971 0.155 Uiso 1 1 calc R . . C14 C 0.2232(2) 0.67068(14) 0.22950(15) 0.0320(7) Uani 1 1 d . . . H14 H 0.2025 0.6385 0.2483 0.038 Uiso 1 1 calc R . . C9 C 0.1732(2) 0.96405(14) 0.1659(2) 0.0404(9) Uani 1 1 d . . . C90 C 0.9917(2) 0.52423(17) 0.57135(16) 0.0387(8) Uani 1 1 d . . . H90 H 0.9756 0.5159 0.5339 0.046 Uiso 1 1 calc R . . C47 C 0.4254(3) 0.62347(18) 0.19980(17) 0.0441(9) Uani 1 1 d . . . H47A H 0.4426 0.5894 0.1838 0.053 Uiso 1 1 calc R . . H47B H 0.4265 0.6510 0.1715 0.053 Uiso 1 1 calc R . . C22 C 0.1964(3) 0.92768(16) 0.0743(2) 0.0450(10) Uani 1 1 d . . . C0I C 1.2770(3) 0.46416(16) 0.5448(2) 0.0446(10) Uani 1 1 d . . . H0IA H 1.3154 0.4382 0.5590 0.054 Uiso 1 1 calc R . . H0IB H 1.3020 0.4997 0.5444 0.054 Uiso 1 1 calc R . . C30 C 0.3137(3) 0.73904(19) -0.12312(17) 0.0451(9) Uani 1 1 d . . . H30A H 0.3101 0.7417 -0.1624 0.054 Uiso 1 1 calc R . . H30B H 0.3018 0.7018 -0.1130 0.054 Uiso 1 1 calc R . . C45 C 0.4754(2) 0.59902(16) 0.29030(16) 0.0359(7) Uani 1 1 d . . . H45 H 0.4889 0.5625 0.2773 0.043 Uiso 1 1 calc R . . C29 C 0.3994(3) 0.75297(18) -0.10515(17) 0.0416(9) Uani 1 1 d . . . H29 H 0.4127 0.7895 -0.1183 0.050 Uiso 1 1 calc R . . C40 C 0.2303(3) 0.71997(16) 0.31863(16) 0.0412(9) Uani 1 1 d . . . H40A H 0.2875 0.7227 0.3171 0.062 Uiso 1 1 calc R . . H40B H 0.2155 0.6864 0.3358 0.062 Uiso 1 1 calc R . . H40C H 0.2093 0.7499 0.3392 0.062 Uiso 1 1 calc R . . C99 C 1.2541(2) 0.44816(16) 0.48678(18) 0.0399(8) Uani 1 1 d . . . H99 H 1.2309 0.4116 0.4874 0.048 Uiso 1 1 calc R . . C83 C 0.8934(3) 0.76210(19) 0.56440(18) 0.0478(10) Uani 1 1 d . . . H83 H 0.8977 0.7676 0.6038 0.057 Uiso 1 1 calc R . . C46 C 0.4835(3) 0.63942(17) 0.24427(19) 0.0422(9) Uani 1 1 d . . . H46 H 0.4713 0.6761 0.2573 0.051 Uiso 1 1 calc R . . C73 C 0.7659(3) 0.5863(2) 0.6155(2) 0.0510(11) Uani 1 1 d . . . O58 O 0.7371(3) 0.6512(2) 0.4373(2) 0.0794(13) Uani 1 1 d . . . C8 C 0.1263(3) 1.00544(15) 0.1996(2) 0.0446(10) Uani 1 1 d . . . H8 H 0.1547 1.0117 0.2339 0.054 Uiso 1 1 calc R . . C3I C 1.1028(3) 0.52590(19) 0.39140(18) 0.0440(9) Uani 1 1 d . . . H3I1 H 1.1295 0.5603 0.3963 0.066 Uiso 0.20 1 d PR . . H3I2 H 1.0549 0.5251 0.4124 0.066 Uiso 1 1 d R . . H3I3 H 1.0904 0.5213 0.3535 0.066 Uiso 1 1 d R . . C6 C 0.1068(2) 1.06061(15) 0.1118(2) 0.0441(10) Uani 1 1 d . . . C87 C 1.1303(3) 0.64828(15) 0.55231(19) 0.0421(9) Uani 1 1 d . . . H87A H 1.1421 0.6535 0.5906 0.051 Uiso 1 1 calc R . . H87B H 1.1799 0.6519 0.5322 0.051 Uiso 1 1 calc R . . C28 C 0.3998(3) 0.7535(2) -0.04309(18) 0.0474(10) Uani 1 1 d . . . H28 H 0.3808 0.7179 -0.0305 0.057 Uiso 1 1 calc R . . C5M C 0.8101(3) 0.85207(16) 0.24926(17) 0.0424(9) Uani 1 1 d . . . H5MA H 0.7994 0.8143 0.2582 0.051 Uiso 1 1 calc R . . H5MB H 0.8211 0.8540 0.2106 0.051 Uiso 1 1 calc R . . C4M C 0.7358(3) 0.88590(17) 0.26182(18) 0.0429(9) Uani 1 1 d . . . H4M H 0.7176 0.8782 0.2989 0.051 Uiso 1 1 calc R . . C62 C 0.1026(3) 0.66133(19) 0.16725(18) 0.0447(9) Uani 1 1 d . . . H62A H 0.0752 0.6932 0.1800 0.067 Uiso 1 1 calc R . . H62B H 0.0876 0.6306 0.1891 0.067 Uiso 1 1 calc R . . H62C H 0.0885 0.6546 0.1300 0.067 Uiso 1 1 calc R . . C6M C 0.8534(3) 1.01823(17) 0.2845(2) 0.0473(10) Uani 1 1 d . . . H6MA H 0.8985 1.0248 0.3077 0.071 Uiso 1 1 calc R . . H6MB H 0.8102 1.0418 0.2948 0.071 Uiso 1 1 calc R . . H6MC H 0.8680 1.0252 0.2474 0.071 Uiso 1 1 calc R . . C81 C 0.8294(3) 0.67397(19) 0.59266(17) 0.0456(9) Uani 1 1 d . . . H81 H 0.8193 0.6885 0.6269 0.055 Uiso 1 1 calc R . . C4 C 0.1403(2) 0.96212(15) 0.1067(2) 0.0417(9) Uani 1 1 d . . . H4 H 0.0885 0.9436 0.1076 0.050 Uiso 1 1 calc R . . C5 C 0.1275(3) 1.01756(17) 0.0824(2) 0.0470(10) Uani 1 1 d . . . H5 H 0.1344 1.0219 0.0451 0.056 Uiso 1 1 calc R . . C48 C 0.3767(3) 0.5591(2) 0.3566(2) 0.0525(11) Uani 1 1 d . . . H48A H 0.3252 0.5650 0.3728 0.079 Uiso 1 1 calc R . . H48B H 0.4175 0.5637 0.3837 0.079 Uiso 1 1 calc R . . H48C H 0.3793 0.5229 0.3421 0.079 Uiso 1 1 calc R . . C7 C 0.1087(2) 1.06046(15) 0.1730(2) 0.0477(11) Uani 1 1 d . . . H7 H 0.1529 1.0845 0.1835 0.057 Uiso 1 1 calc R . . O57 O 0.6457(3) 0.5849(3) 0.50678(18) 0.0869(14) Uani 1 1 d . . . H57 H 0.6669 0.6211 0.5064 0.113 Uiso 1 1 d R . . C50 C 0.5992(2) 0.5816(2) 0.3364(2) 0.0538(12) Uani 1 1 d . . . H50 H 0.6114 0.5677 0.3000 0.065 Uiso 1 1 calc R . . C80 C 0.8059(3) 0.6180(2) 0.58225(17) 0.0450(9) Uani 1 1 d . . . H80 H 0.8207 0.6032 0.5489 0.054 Uiso 1 1 calc R . . C82 C 0.8647(3) 0.7055(2) 0.55565(18) 0.0477(10) Uani 1 1 d . . . H82 H 0.8721 0.6908 0.5212 0.057 Uiso 1 1 calc R . . C4K C 0.9393(4) 0.86422(19) 0.42199(17) 0.0539(12) Uani 1 1 d . . . H4K H 0.8938 0.8453 0.4385 0.065 Uiso 1 1 calc R . . C5I C 1.1196(3) 0.4254(2) 0.4016(2) 0.0534(11) Uani 1 1 d . . . H5IA H 1.1015 0.4222 0.3647 0.080 Uiso 1 1 calc R . . H5IB H 1.0748 0.4225 0.4258 0.080 Uiso 1 1 calc R . . H5IC H 1.1571 0.3969 0.4093 0.080 Uiso 1 1 calc R . . C38 C 0.0835(3) 1.11395(17) 0.0852(3) 0.0574(13) Uani 1 1 d . . . H38A H 0.1023 1.1144 0.0483 0.086 Uiso 1 1 calc R . . H38B H 0.1071 1.1436 0.1049 0.086 Uiso 1 1 calc R . . H38C H 0.0264 1.1176 0.0855 0.086 Uiso 1 1 calc R . . C36 C 0.4587(3) 0.7124(2) -0.1295(2) 0.0534(11) Uani 1 1 d . . . H36A H 0.5120 0.7263 -0.1258 0.080 Uiso 1 1 calc R . . H36B H 0.4468 0.7071 -0.1673 0.080 Uiso 1 1 calc R . . H36C H 0.4545 0.6783 -0.1106 0.080 Uiso 1 1 calc R . . C2P C 1.0462(4) 0.7347(2) 0.62474(19) 0.0579(12) Uani 1 1 d . . . H2PA H 1.0049 0.7145 0.6429 0.087 Uiso 1 1 calc R . . H2PB H 1.0424 0.7724 0.6347 0.087 Uiso 1 1 calc R . . H2PC H 1.0975 0.7208 0.6353 0.087 Uiso 1 1 calc R . . C72 C 0.7240(3) 0.6001(2) 0.6681(2) 0.0575(13) Uani 1 1 d . . . H72A H 0.7624 0.6038 0.6974 0.069 Uiso 1 1 calc R . . H72B H 0.6948 0.6340 0.6645 0.069 Uiso 1 1 calc R . . C92 C 0.8732(3) 0.4777(2) 0.6036(2) 0.0558(13) Uani 1 1 d . . . C4I C 1.1437(3) 0.5806(2) 0.3814(2) 0.0379(10) Uani 0.80 1 d P . . H4IA H 1.1046 0.6069 0.3701 0.057 Uiso 0.80 1 calc PR . . H4IB H 1.1833 0.5766 0.3534 0.057 Uiso 0.80 1 calc PR . . H4IC H 1.1689 0.5927 0.4143 0.057 Uiso 0.80 1 calc PR . . C0K C 0.8354(4) 0.8047(2) 0.5427(2) 0.0602(13) Uani 1 1 d . . . H0KA H 0.8245 0.7976 0.5051 0.090 Uiso 1 1 calc R . . H0KB H 0.8587 0.8402 0.5464 0.090 Uiso 1 1 calc R . . H0KC H 0.7865 0.8031 0.5631 0.090 Uiso 1 1 calc R . . C74 C 0.8003(3) 0.4882(2) 0.6381(2) 0.0576(14) Uani 1 1 d . . . H74 H 0.8181 0.5086 0.6701 0.069 Uiso 1 1 calc R . . C54 C 0.6667(3) 0.6246(3) 0.4200(3) 0.078(2) Uani 1 1 d . . . H54 H 0.6223 0.6495 0.4276 0.093 Uiso 1 1 calc R . . C1P C 0.9632(4) 0.71574(18) 0.2947(2) 0.0585(13) Uani 1 1 d . . . H1PA H 0.9776 0.7077 0.2577 0.088 Uiso 1 1 calc R . . H1PB H 0.9067 0.7106 0.2993 0.088 Uiso 1 1 calc R . . H1PC H 0.9916 0.6918 0.3188 0.088 Uiso 1 1 calc R . . C79 C 0.7444(3) 0.5265(2) 0.6050(2) 0.0607(15) Uani 1 1 d . . . C6I C 1.3276(3) 0.4475(3) 0.4501(3) 0.0640(15) Uani 1 1 d . . . H6IA H 1.3127 0.4354 0.4144 0.096 Uiso 1 1 calc R . . H6IB H 1.3669 0.4231 0.4649 0.096 Uiso 1 1 calc R . . H6IC H 1.3497 0.4835 0.4479 0.096 Uiso 1 1 calc R . . C52 C 0.5792(3) 0.5500(4) 0.4285(2) 0.080(2) Uani 1 1 d . . . H52 H 0.5343 0.5754 0.4321 0.097 Uiso 1 1 calc R . . C32 C 0.4800(3) 0.7645(4) -0.0159(2) 0.0749(19) Uani 1 1 d . . . H32 H 0.5206 0.7466 -0.0384 0.090 Uiso 1 1 calc R . . C76 C 0.6815(5) 0.4305(3) 0.6635(4) 0.097(3) Uani 1 1 d . . . C77 C 0.6252(4) 0.4696(4) 0.6407(3) 0.098(3) Uani 1 1 d . . . H77 H 0.6111 0.4548 0.6050 0.118 Uiso 1 1 calc R . . C78 C 0.6596(4) 0.5261(3) 0.6288(3) 0.080(2) Uani 1 1 d . . . H78 H 0.6233 0.5461 0.6046 0.096 Uiso 1 1 calc R . . C59 C 0.7489(4) 0.7003(6) 0.4147(6) 0.181(8) Uani 1 1 d . . . H59A H 0.7730 0.6960 0.3795 0.272 Uiso 1 1 calc R . . H59B H 0.7835 0.7215 0.4376 0.272 Uiso 1 1 calc R . . H59C H 0.6985 0.7187 0.4109 0.272 Uiso 1 1 calc R . . C55 C 0.6688(3) 0.6162(3) 0.3557(3) 0.0742(19) Uani 1 1 d . . . H55A H 0.6667 0.6514 0.3379 0.089 Uiso 1 1 calc R . . H55B H 0.7186 0.5988 0.3456 0.089 Uiso 1 1 calc R . . C8K C 0.9272(6) 0.9254(2) 0.4270(2) 0.090(3) Uani 1 1 d . . . H8KA H 0.9658 0.9439 0.4048 0.135 Uiso 1 1 calc R . . H8KB H 0.9339 0.9362 0.4642 0.135 Uiso 1 1 calc R . . H8KC H 0.8743 0.9347 0.4150 0.135 Uiso 1 1 calc R . . C53 C 0.6517(4) 0.5764(3) 0.4504(3) 0.0682(15) Uani 1 1 d . . . H53 H 0.6966 0.5516 0.4441 0.082 Uiso 1 1 calc R . . C9M C 0.6406(4) 0.8203(3) 0.2287(4) 0.083(2) Uani 1 1 d . . . H9MA H 0.6012 0.8147 0.2009 0.125 Uiso 1 1 calc R . . H9MB H 0.6162 0.8164 0.2638 0.125 Uiso 1 1 calc R . . H9MC H 0.6825 0.7940 0.2247 0.125 Uiso 1 1 calc R . . C56 C 0.5610(5) 0.5005(5) 0.4601(3) 0.118(4) Uani 1 1 d . . . H56A H 0.5226 0.4789 0.4407 0.178 Uiso 1 1 calc R . . H56B H 0.5394 0.5106 0.4949 0.178 Uiso 1 1 calc R . . H56C H 0.6090 0.4798 0.4653 0.178 Uiso 1 1 calc R . . C61 C 0.5881(5) 0.6827(3) 0.1958(4) 0.095(3) Uani 1 1 d . . . H61A H 0.5753 0.6771 0.1581 0.142 Uiso 1 1 calc R . . H61B H 0.6447 0.6878 0.1997 0.142 Uiso 1 1 calc R . . H61C H 0.5605 0.7143 0.2090 0.142 Uiso 1 1 calc R . . C35 C 0.4994(4) 0.8254(4) -0.0171(3) 0.105(3) Uani 1 1 d . . . H35A H 0.5022 0.8377 -0.0541 0.157 Uiso 1 1 calc R . . H35B H 0.5499 0.8317 0.0005 0.157 Uiso 1 1 calc R . . H35C H 0.4583 0.8452 0.0017 0.157 Uiso 1 1 calc R . . C75 C 0.7615(5) 0.4366(3) 0.6585(4) 0.095(3) Uani 1 1 d . . . H75A H 0.7797 0.4075 0.6348 0.114 Uiso 1 1 calc R . . H75B H 0.7842 0.4294 0.6941 0.114 Uiso 1 1 calc R . . C33 C 0.4844(4) 0.7371(4) 0.0419(3) 0.087(2) Uani 1 1 d . . . H33A H 0.5358 0.7431 0.0582 0.131 Uiso 1 1 d R . . H33B H 0.4765 0.6976 0.0388 0.131 Uiso 0.20 1 d PR . . H33C H 0.4432 0.7513 0.0646 0.131 Uiso 1 1 d R . . C8I C 0.6470(6) 0.3805(3) 0.6895(5) 0.141(6) Uani 1 1 d . . . H8IA H 0.6117 0.3909 0.7185 0.212 Uiso 1 1 calc R . . H8IB H 0.6894 0.3584 0.7037 0.212 Uiso 1 1 calc R . . H8IC H 0.6176 0.3601 0.6628 0.212 Uiso 1 1 calc R . . C34 C 0.4745(6) 0.6750(4) 0.0427(4) 0.083(3) Uani 0.80 1 d P . . H34A H 0.5004 0.6596 0.0114 0.125 Uiso 0.80 1 calc PR . . H34B H 0.4187 0.6661 0.0419 0.125 Uiso 0.80 1 calc PR . . H34C H 0.4982 0.6606 0.0752 0.125 Uiso 0.80 1 calc PR . . O1S O 0.4239(6) 0.8423(4) 0.1913(4) 0.071(2) Uiso 0.50 1 d P . . C2S C 0.4341 0.8952 0.1765 0.070 Uiso 0.50 1 d P . . C3S C 0.4293 0.9004 0.1178 0.070 Uiso 0.50 1 d P . . C4S C 0.5116 0.9141 0.1950 0.070 Uiso 0.50 1 d P . . C5S C 0.3718 0.9277 0.2015 0.070 Uiso 0.50 1 d P . . C6S C 0.4304 0.8430 0.2488 0.070 Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O41 0.0423(13) 0.0194(10) 0.0342(12) -0.0012(9) -0.0014(10) 0.0005(9) O21 0.0377(13) 0.0302(12) 0.0435(14) -0.0045(11) -0.0008(11) 0.0008(10) O26 0.0407(13) 0.0347(13) 0.0292(12) -0.0009(10) -0.0034(10) 0.0007(11) O96 0.0443(14) 0.0243(12) 0.0448(14) 0.0065(10) -0.0099(12) -0.0045(11) O97 0.0338(12) 0.0325(12) 0.0332(12) 0.0036(10) -0.0019(10) -0.0026(10) O43 0.0369(13) 0.0225(10) 0.0442(14) 0.0042(10) -0.0067(11) -0.0033(9) O1K 0.0549(16) 0.0364(14) 0.0320(13) 0.0041(11) -0.0016(12) 0.0093(12) O1M 0.0457(14) 0.0271(12) 0.0423(14) 0.0048(11) 0.0051(12) 0.0073(11) O0P 0.0560(16) 0.0251(12) 0.0378(13) -0.0013(10) 0.0119(12) 0.0052(11) O9K 0.0595(17) 0.0362(13) 0.0315(12) 0.0034(11) 0.0089(12) 0.0165(13) O27 0.0346(13) 0.0527(16) 0.0339(13) -0.0011(12) 0.0018(11) -0.0028(12) O49 0.0310(13) 0.0534(17) 0.0531(17) -0.0171(14) -0.0007(12) 0.0072(12) O91 0.0503(16) 0.0368(14) 0.0411(14) -0.0040(12) 0.0107(13) -0.0104(12) O1 0.0356(14) 0.0269(12) 0.0703(19) -0.0044(12) 0.0007(13) 0.0043(11) O7M 0.0479(16) 0.0401(15) 0.0526(17) 0.0057(13) 0.0005(14) 0.0105(13) O3K 0.090(3) 0.0297(14) 0.0426(15) 0.0022(12) -0.0055(17) 0.0115(15) O37 0.0316(14) 0.0411(16) 0.104(3) 0.0216(18) -0.0139(17) -0.0027(12) O39 0.0414(15) 0.0266(13) 0.080(2) -0.0081(14) -0.0054(15) 0.0056(11) O71 0.062(2) 0.067(2) 0.066(2) -0.0351(19) 0.0318(18) -0.0193(18) O8M 0.058(2) 0.0449(17) 0.081(3) -0.0078(17) -0.0143(19) -0.0030(15) O60 0.0491(18) 0.0529(18) 0.073(2) 0.0029(17) 0.0287(17) -0.0033(15) O51 0.0461(16) 0.072(2) 0.0416(15) -0.0077(15) -0.0053(13) 0.0173(16) C0M 0.055(2) 0.0261(16) 0.0325(17) 0.0031(13) 0.0060(16) 0.0094(15) O7I 0.066(2) 0.156(5) 0.073(3) -0.082(3) 0.025(2) -0.035(3) C11 0.0360(16) 0.0242(15) 0.0348(16) -0.0029(13) -0.0006(14) 0.0010(13) C25 0.0341(17) 0.044(2) 0.0287(16) 0.0042(14) -0.0005(13) 0.0021(15) C18 0.0353(17) 0.0362(18) 0.0300(16) -0.0025(14) -0.0033(14) -0.0003(14) C42 0.046(2) 0.0204(14) 0.0342(17) -0.0038(13) -0.0011(15) 0.0023(14) C6K 0.050(2) 0.0264(16) 0.0302(16) 0.0031(13) 0.0082(15) 0.0059(15) O93 0.070(3) 0.086(3) 0.138(4) -0.080(3) 0.058(3) -0.040(2) C95 0.046(2) 0.0259(16) 0.0357(18) 0.0055(14) -0.0098(16) -0.0023(15) C15 0.0440(19) 0.0192(13) 0.0332(16) -0.0018(12) -0.0029(15) 0.0008(13) C3M 0.046(2) 0.0309(17) 0.0360(17) 0.0020(14) 0.0004(16) 0.0069(16) O23 0.058(2) 0.0334(17) 0.219(7) -0.017(3) 0.066(3) -0.0081(16) C44 0.0328(17) 0.0340(17) 0.0370(17) -0.0001(15) -0.0002(14) 0.0010(14) C2M 0.048(2) 0.0268(16) 0.0403(19) 0.0003(14) -0.0015(16) 0.0077(15) C19 0.0401(18) 0.0303(17) 0.0325(16) -0.0013(14) -0.0006(14) -0.0015(14) C20 0.0341(17) 0.0301(17) 0.0374(17) -0.0016(14) -0.0010(14) 0.0044(14) C16 0.0455(19) 0.0249(15) 0.0356(17) -0.0024(13) -0.0061(15) 0.0004(14) C10 0.0322(16) 0.0244(15) 0.0452(19) -0.0035(14) -0.0051(15) 0.0019(13) C13 0.0401(18) 0.0265(15) 0.0311(16) 0.0010(13) 0.0007(14) -0.0001(14) C12 0.0377(17) 0.0218(14) 0.0339(16) -0.0022(13) -0.0013(14) 0.0014(13) C24 0.045(2) 0.039(2) 0.0376(19) 0.0053(16) -0.0007(16) 0.0054(16) C7K 0.053(2) 0.0304(17) 0.043(2) 0.0107(16) 0.0082(18) 0.0109(16) C98 0.0314(16) 0.0313(17) 0.0392(18) 0.0089(14) -0.0026(14) -0.0022(14) C2I 0.0350(18) 0.043(2) 0.0369(18) 0.0053(16) 0.0014(15) 0.0021(16) C85 0.056(2) 0.0339(18) 0.040(2) 0.0058(15) 0.0003(18) 0.0020(17) C2 0.0311(16) 0.0261(16) 0.051(2) -0.0028(15) -0.0056(16) 0.0020(13) C86 0.057(2) 0.0299(17) 0.0368(18) 0.0066(15) -0.0043(17) -0.0004(17) C84 0.061(3) 0.039(2) 0.0349(19) -0.0023(16) 0.0036(18) 0.0100(19) C89 0.047(2) 0.0320(18) 0.046(2) 0.0061(16) 0.0073(17) 0.0028(16) C17 0.048(2) 0.0294(17) 0.0325(17) -0.0028(14) -0.0008(15) 0.0004(15) C1I 0.054(2) 0.0267(16) 0.042(2) 0.0085(15) -0.0186(18) -0.0024(16) C3 0.0329(17) 0.0239(16) 0.051(2) -0.0006(15) -0.0036(15) 0.0025(13) C31 0.0426(19) 0.049(2) 0.0310(17) 0.0055(16) -0.0042(15) 0.0041(17) C2K 0.057(2) 0.0297(18) 0.045(2) 0.0087(16) -0.0015(19) 0.0047(17) C94 0.051(2) 0.0317(17) 0.0330(17) 0.0050(14) 0.0026(16) -0.0050(16) C88 0.0406(19) 0.0268(16) 0.0386(18) 0.0079(14) -0.0031(15) -0.0027(14) C5K 0.061(2) 0.0258(16) 0.0332(18) 0.0043(14) 0.0044(17) 0.0104(16) O9I 0.059(2) 0.133(5) 0.117(4) -0.076(4) 0.043(3) -0.047(3) C14 0.0402(18) 0.0230(14) 0.0327(16) 0.0009(13) 0.0011(14) -0.0037(13) C9 0.0301(17) 0.0208(15) 0.070(3) 0.0029(16) -0.0043(17) -0.0009(13) C90 0.0411(19) 0.041(2) 0.0341(17) 0.0015(15) 0.0054(15) -0.0072(16) C47 0.058(2) 0.0373(19) 0.0366(19) -0.0054(16) 0.0108(18) 0.0056(18) C22 0.039(2) 0.0258(17) 0.070(3) 0.0034(17) 0.0066(19) 0.0020(15) C0I 0.0406(19) 0.0310(18) 0.062(3) 0.0151(18) -0.0195(19) -0.0010(15) C30 0.058(2) 0.043(2) 0.0340(18) 0.0003(16) -0.0004(17) -0.0007(19) C45 0.0345(17) 0.0345(17) 0.0388(18) -0.0060(15) 0.0032(15) -0.0028(14) C29 0.047(2) 0.044(2) 0.0344(18) 0.0053(16) 0.0091(16) 0.0037(17) C40 0.061(2) 0.0318(17) 0.0306(17) -0.0036(14) 0.0025(17) 0.0081(17) C99 0.0343(17) 0.0342(18) 0.051(2) 0.0157(16) 0.0000(16) 0.0009(15) C83 0.060(3) 0.046(2) 0.0376(19) -0.0003(17) 0.0034(19) 0.010(2) C46 0.043(2) 0.0320(18) 0.052(2) -0.0028(16) 0.0151(18) -0.0027(16) C73 0.041(2) 0.057(3) 0.054(2) -0.024(2) 0.0107(19) -0.0043(19) O58 0.067(3) 0.086(3) 0.085(3) -0.007(2) -0.017(2) -0.002(2) C8 0.0353(19) 0.0234(16) 0.075(3) -0.0035(18) -0.0110(19) 0.0026(14) C3I 0.0366(19) 0.052(2) 0.043(2) 0.0133(18) -0.0016(17) 0.0005(17) C6 0.0354(18) 0.0212(16) 0.076(3) 0.0074(17) -0.0005(19) -0.0006(14) C87 0.048(2) 0.0265(17) 0.052(2) 0.0046(16) -0.0053(18) -0.0027(16) C28 0.037(2) 0.066(3) 0.038(2) 0.0071(19) 0.0051(16) 0.0090(19) C5M 0.061(3) 0.0282(17) 0.0383(19) 0.0005(15) 0.0013(18) 0.0046(17) C4M 0.052(2) 0.0333(18) 0.043(2) 0.0015(16) -0.0005(18) 0.0014(17) C62 0.049(2) 0.045(2) 0.0396(19) 0.0054(17) -0.0071(17) -0.0029(18) C6M 0.045(2) 0.0319(19) 0.065(3) 0.0027(18) -0.005(2) 0.0060(16) C81 0.051(2) 0.049(2) 0.0369(19) -0.0068(17) 0.0060(17) 0.0095(19) C4 0.0338(18) 0.0245(16) 0.067(3) 0.0039(17) 0.0013(18) 0.0037(14) C5 0.037(2) 0.0333(19) 0.070(3) 0.0146(19) 0.0043(19) 0.0040(16) C48 0.039(2) 0.064(3) 0.055(3) 0.025(2) -0.0019(19) 0.002(2) C7 0.0327(18) 0.0236(16) 0.087(3) -0.0053(19) -0.014(2) -0.0003(14) O57 0.090(3) 0.116(4) 0.056(2) -0.013(2) -0.015(2) 0.020(3) C50 0.0287(18) 0.064(3) 0.069(3) -0.030(2) 0.0058(19) 0.0058(19) C80 0.044(2) 0.054(2) 0.0366(19) -0.0159(18) 0.0007(16) 0.0011(19) C82 0.053(2) 0.054(2) 0.0361(19) -0.0048(18) 0.0038(18) 0.011(2) C4K 0.092(4) 0.038(2) 0.0318(19) -0.0006(16) -0.002(2) 0.026(2) C5I 0.061(3) 0.048(2) 0.051(2) -0.003(2) -0.003(2) -0.003(2) C38 0.049(2) 0.0264(19) 0.097(4) 0.011(2) 0.004(2) 0.0046(17) C36 0.054(3) 0.049(2) 0.057(3) 0.005(2) 0.018(2) 0.005(2) C2P 0.083(3) 0.053(3) 0.037(2) 0.0067(19) -0.003(2) 0.011(3) C72 0.060(3) 0.055(3) 0.058(3) -0.026(2) 0.023(2) -0.013(2) C92 0.056(3) 0.049(2) 0.063(3) -0.023(2) 0.023(2) -0.020(2) C4I 0.032(2) 0.038(2) 0.044(2) 0.023(2) -0.0023(18) 0.0043(18) C0K 0.068(3) 0.059(3) 0.053(3) -0.001(2) 0.008(2) 0.023(3) C74 0.062(3) 0.047(2) 0.064(3) -0.029(2) 0.029(2) -0.023(2) C54 0.030(2) 0.115(5) 0.088(4) -0.059(4) -0.002(2) 0.000(3) C1P 0.082(4) 0.030(2) 0.063(3) -0.0128(19) 0.025(3) -0.010(2) C79 0.050(2) 0.075(3) 0.057(3) -0.040(3) 0.020(2) -0.021(2) C6I 0.035(2) 0.077(3) 0.079(3) 0.036(3) 0.008(2) 0.017(2) C52 0.045(3) 0.140(6) 0.057(3) -0.038(4) -0.011(2) 0.035(3) C32 0.036(2) 0.145(6) 0.044(2) -0.004(3) 0.0021(19) 0.000(3) C76 0.090(5) 0.064(4) 0.137(7) -0.062(4) 0.076(5) -0.038(4) C77 0.069(4) 0.127(7) 0.100(5) -0.075(5) 0.045(4) -0.061(5) C78 0.057(3) 0.100(5) 0.083(4) -0.052(4) 0.029(3) -0.027(3) C59 0.028(3) 0.263(15) 0.253(14) 0.198(13) -0.023(5) -0.008(5) C55 0.032(2) 0.073(4) 0.117(5) -0.037(4) 0.005(3) -0.001(2) C8K 0.175(8) 0.047(3) 0.048(3) -0.015(2) -0.028(4) 0.056(4) C53 0.052(3) 0.089(4) 0.063(3) -0.014(3) -0.008(2) 0.015(3) C9M 0.063(3) 0.062(3) 0.125(6) -0.014(4) -0.012(4) -0.013(3) C56 0.074(4) 0.235(12) 0.046(3) 0.047(5) 0.011(3) 0.058(6) C61 0.075(4) 0.068(4) 0.141(7) 0.026(4) 0.044(5) -0.013(3) C35 0.061(4) 0.169(9) 0.084(4) -0.055(5) 0.023(3) -0.052(5) C75 0.098(5) 0.053(3) 0.134(6) -0.051(4) 0.078(5) -0.039(3) C33 0.040(3) 0.155(8) 0.066(4) 0.000(4) -0.004(2) 0.015(4) C8I 0.136(8) 0.062(4) 0.225(12) -0.079(6) 0.126(8) -0.060(5) C34 0.074(5) 0.098(6) 0.077(5) 0.023(5) -0.018(4) 0.026(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C42 O41 C14 112.8(3) . . C22 O21 C20 117.8(3) . . C25 O26 C18 112.8(3) . . C95 O96 C88 114.5(3) . . C95 O97 C98 115.1(3) . . C42 O43 C44 114.9(3) . . C2K O1K C84 113.6(4) . . C0M O1M C2M 114.3(3) . . C6K O0P C1P 113.6(3) . . C0M O9K C5K 113.8(3) . . C25 O27 C28 114.3(3) . . C50 O49 C45 113.8(3) . . C92 O91 C90 120.4(3) . . C8 O1 C2 108.9(3) . . C2K O3K C4K 113.5(4) . . C78 O71 C72 107.1(4) . . C9M O8M C4M 115.0(5) . . C61 O60 C46 113.7(4) . . C50 O51 C52 116.4(5) . . O1M C0M O9K 111.8(3) . . O1M C0M C5M 111.1(3) . . O9K C0M C5M 108.5(3) . . C12 C11 C10 123.5(3) . . O27 C25 O26 111.0(3) . . O27 C25 C31 111.2(3) . . O26 C25 C31 108.1(3) . . O27 C25 C24 105.0(3) . . O26 C25 C24 110.7(3) . . C31 C25 C24 110.7(3) . . O26 C18 C17 107.6(3) . . O26 C18 C19 110.8(3) . . C17 C18 C19 112.5(3) . . O41 C42 O43 110.9(3) . . O41 C42 C47 108.8(3) . . O43 C42 C47 111.2(3) . . O0P C6K C5K 108.1(3) . . O0P C6K C7K 111.4(3) . . C5K C6K C7K 110.2(3) . . O97 C95 O96 110.2(3) . . O97 C95 C1I 111.5(3) . . O96 C95 C1I 106.8(3) . . O97 C95 C94 106.4(3) . . O96 C95 C94 111.0(3) . . C1I C95 C94 110.9(3) . . C16 C15 C62 124.9(4) . . C16 C15 C14 121.2(4) . . C62 C15 C14 113.9(3) . . O7M C3M C4M 108.4(4) . . O7M C3M C2M 110.2(3) . . C4M C3M C2M 109.7(3) . . O43 C44 C48 106.3(3) . . O43 C44 C45 108.3(3) . . C48 C44 C45 112.1(3) . . O1M C2M C6M 105.8(3) . . O1M C2M C3M 111.4(3) . . C6M C2M C3M 113.6(3) . . C20 C19 C18 110.0(3) . . O21 C20 C19 105.0(3) . . O21 C20 C24 110.8(3) . . C19 C20 C24 111.0(3) . . C15 C16 C17 128.7(4) . . C3 C10 C11 125.0(4) . . C12 C13 C40 110.6(3) . . C12 C13 C14 112.2(3) . . C40 C13 C14 109.9(3) . . C11 C12 C13 124.2(3) . . C20 C24 C25 109.8(3) . . C2K C7K C6K 112.2(3) . . O97 C98 C2I 106.8(3) . . O97 C98 C99 109.0(3) . . C2I C98 C99 115.3(3) . . C5I C2I C98 113.0(3) . . C5I C2I C3I 109.9(4) . . C98 C2I C3I 111.7(3) . . C86 C85 C2P 124.9(4) . . C86 C85 C84 121.4(4) . . C2P C85 C84 113.6(4) . . O1 C2 C3 106.3(3) . . C85 C86 C87 127.4(4) . . O1K C84 C85 112.7(3) . . O1K C84 C83 108.6(4) . . C85 C84 C83 110.9(4) . . C90 C89 C88 111.1(3) . . C16 C17 C18 110.1(3) . . C0I C1I C95 113.1(3) . . C10 C3 C2 127.9(4) . . C10 C3 C9 126.4(4) . . C2 C3 C9 105.7(3) . . C30 C31 C25 113.1(3) . . O1K C2K O3K 112.5(4) . . O1K C2K C7K 108.8(4) . . O3K C2K C7K 111.0(3) . . C90 C94 C95 111.6(3) . . O96 C88 C87 106.4(3) . . O96 C88 C89 110.3(3) . . C87 C88 C89 112.0(3) . . O9K C5K C6K 110.1(4) . . O9K C5K C4K 107.5(4) . . C6K C5K C4K 109.8(3) . . O41 C14 C15 112.1(3) . . O41 C14 C13 107.0(3) . . C15 C14 C13 112.5(3) . . O37 C9 C3 113.2(3) . . O37 C9 C8 108.8(3) . . C3 C9 C8 100.9(4) . . O37 C9 C4 114.6(4) . . C3 C9 C4 108.3(3) . . C8 C9 C4 110.2(3) . . O91 C90 C94 112.0(3) . . O91 C90 C89 105.4(3) . . C94 C90 C89 110.4(3) . . C46 C47 C42 112.9(3) . . O23 C22 O21 124.2(4) . . O23 C22 C4 123.2(4) . . O21 C22 C4 112.4(4) . . C1I C0I C99 111.4(3) . . C31 C30 C29 112.3(4) . . O49 C45 C46 109.3(3) . . O49 C45 C44 109.1(3) . . C46 C45 C44 109.4(3) . . C28 C29 C36 113.2(4) . . C28 C29 C30 107.0(3) . . C36 C29 C30 110.3(4) . . C6I C99 C0I 110.7(4) . . C6I C99 C98 112.9(3) . . C0I C99 C98 107.2(3) . . C82 C83 C0K 112.8(5) . . C82 C83 C84 110.6(4) . . C0K C83 C84 111.4(4) . . O60 C46 C45 107.1(4) . . O60 C46 C47 111.7(4) . . C45 C46 C47 108.2(3) . . C80 C73 C72 129.5(4) . . C80 C73 C79 125.7(4) . . C72 C73 C79 104.5(4) . . C59 O58 C54 114.5(7) . . O1 C8 C9 103.6(3) . . O1 C8 C7 109.6(3) . . C9 C8 C7 117.1(4) . . C4I C3I C2I 114.5(4) . . C5 C6 C7 122.4(4) . . C5 C6 C38 121.5(5) . . C7 C6 C38 116.0(4) . . C86 C87 C88 111.8(4) . . O27 C28 C32 107.3(4) . . O27 C28 C29 109.4(3) . . C32 C28 C29 116.3(4) . . C0M C5M C4M 113.1(3) . . O8M C4M C3M 107.6(3) . . O8M C4M C5M 110.1(4) . . C3M C4M C5M 110.3(4) . . C82 C81 C80 123.4(4) . . C22 C4 C5 113.1(4) . . C22 C4 C9 107.1(3) . . C5 C4 C9 113.2(4) . . C6 C5 C4 122.9(5) . . O39 C7 C6 112.0(4) . . O39 C7 C8 110.3(4) . . C6 C7 C8 115.7(4) . . O51 C50 O49 111.1(4) . . O51 C50 C55 109.5(5) . . O49 C50 C55 109.8(4) . . C73 C80 C81 126.2(4) . . C81 C82 C83 126.1(4) . . O3K C4K C8K 105.5(5) . . O3K C4K C5K 110.3(4) . . C8K C4K C5K 112.8(4) . . O71 C72 C73 106.2(4) . . O93 C92 O91 124.4(4) . . O93 C92 C74 126.2(4) . . O91 C92 C74 109.4(4) . . C92 C74 C75 112.9(4) . . C92 C74 C79 107.2(5) . . C75 C74 C79 115.1(6) . . C53 C54 O58 112.1(6) . . C53 C54 C55 114.6(5) . . O58 C54 C55 109.8(5) . . O7I C79 C73 113.3(5) . . O7I C79 C78 112.1(5) . . C73 C79 C78 99.2(4) . . O7I C79 C74 110.6(5) . . C73 C79 C74 110.5(4) . . C78 C79 C74 110.7(5) . . O51 C52 C56 110.6(7) . . O51 C52 C53 110.9(5) . . C56 C52 C53 109.9(6) . . C28 C32 C35 110.6(6) . . C28 C32 C33 111.1(5) . . C35 C32 C33 115.1(6) . . C75 C76 C77 122.1(7) . . C75 C76 C8I 120.7(10) . . C77 C76 C8I 117.0(8) . . O9I C77 C76 117.1(8) . . O9I C77 C78 108.7(7) . . C76 C77 C78 115.4(6) . . O71 C78 C77 109.4(6) . . O71 C78 C79 102.5(4) . . C77 C78 C79 115.3(6) . . C50 C55 C54 111.4(5) . . O57 C53 C54 113.9(6) . . O57 C53 C52 111.6(6) . . C54 C53 C52 108.7(6) . . C76 C75 C74 123.2(8) . . C34 C33 C32 115.6(7) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O41 C42 1.410(4) . O41 C14 1.433(5) . O21 C22 1.328(5) . O21 C20 1.452(4) . O26 C25 1.423(5) . O26 C18 1.434(4) . O96 C95 1.426(4) . O96 C88 1.435(5) . O97 C95 1.421(5) . O97 C98 1.441(5) . O43 C42 1.430(4) . O43 C44 1.446(5) . O1K C2K 1.402(6) . O1K C84 1.432(5) . O1M C0M 1.407(4) . O1M C2M 1.437(5) . O0P C6K 1.416(4) . O0P C1P 1.424(5) . O9K C0M 1.424(4) . O9K C5K 1.427(6) . O27 C25 1.418(5) . O27 C28 1.446(6) . O49 C50 1.433(5) . O49 C45 1.432(5) . O91 C92 1.345(5) . O91 C90 1.448(5) . O1 C8 1.443(5) . O1 C2 1.443(4) . O7M C3M 1.431(5) . O3K C2K 1.413(5) . O3K C4K 1.452(7) . O37 C9 1.420(5) . O39 C7 1.427(6) . O71 C78 1.439(7) . O71 C72 1.453(6) . O8M C9M 1.410(7) . O8M C4M 1.444(6) . O60 C61 1.405(7) . O60 C46 1.424(5) . O51 C50 1.411(7) . O51 C52 1.430(6) . C0M C5M 1.519(7) . O7I C79 1.409(6) . C11 C12 1.346(5) . C11 C10 1.446(5) . C25 C31 1.518(5) . C25 C24 1.536(6) . C18 C17 1.515(5) . C18 C19 1.519(5) . C42 C47 1.520(6) . C6K C5K 1.512(5) . C6K C7K 1.526(6) . O93 C92 1.201(6) . C95 C1I 1.524(5) . C95 C94 1.523(6) . C15 C16 1.323(6) . C15 C62 1.515(6) . C15 C14 1.519(5) . C3M C4M 1.503(5) . C3M C2M 1.518(6) . O23 C22 1.201(6) . C44 C48 1.508(6) . C44 C45 1.528(5) . C2M C6M 1.513(6) . C19 C20 1.508(5) . C20 C24 1.516(5) . C16 C17 1.512(5) . C10 C3 1.347(5) . C13 C12 1.509(5) . C13 C40 1.523(5) . C13 C14 1.538(5) . C7K C2K 1.513(6) . C98 C2I 1.527(5) . C98 C99 1.541(5) . C2I C5I 1.511(6) . C2I C3I 1.542(6) . C85 C86 1.331(6) . C85 C2P 1.499(6) . C85 C84 1.517(6) . C2 C3 1.499(5) . C86 C87 1.515(6) . C84 C83 1.549(7) . C89 C90 1.512(6) . C89 C88 1.523(6) . C1I C0I 1.509(7) . C3 C9 1.528(5) . C31 C30 1.519(6) . C94 C90 1.512(6) . C88 C87 1.522(5) . C5K C4K 1.531(5) . O9I C77 1.447(7) . C9 C8 1.529(6) . C9 C4 1.557(7) . C47 C46 1.514(7) . C22 C4 1.493(6) . C0I C99 1.528(6) . C30 C29 1.540(7) . C45 C46 1.511(6) . C29 C28 1.525(6) . C29 C36 1.528(6) . C99 C6I 1.525(6) . C83 C82 1.486(7) . C83 C0K 1.524(7) . C73 C80 1.313(7) . C73 C72 1.510(6) . C73 C79 1.534(7) . O58 C59 1.344(11) . O58 C54 1.411(7) . C8 C7 1.531(6) . C3I C4I 1.528(6) . C6 C5 1.328(7) . C6 C7 1.505(8) . C6 C38 1.516(6) . C28 C32 1.524(7) . C5M C4M 1.528(6) . C81 C82 1.334(7) . C81 C80 1.454(7) . C4 C5 1.503(5) . O57 C53 1.406(7) . C50 C55 1.518(7) . C4K C8K 1.523(6) . C92 C74 1.507(6) . C74 C75 1.512(8) . C74 C79 1.555(10) . C54 C53 1.422(11) . C54 C55 1.595(10) . C79 C78 1.535(7) . C52 C56 1.477(14) . C52 C53 1.476(9) . C32 C35 1.532(13) . C32 C33 1.574(10) . C76 C75 1.353(10) . C76 C77 1.458(15) . C76 C8I 1.501(11) . C77 C78 1.531(11) . C33 C34 1.535(14) . O1S C2S 1.361(9) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C2M O1M C0M O9K -66.3(4) . . . . C2M O1M C0M C5M 55.0(4) . . . . C5K O9K C0M O1M -86.3(4) . . . . C5K O9K C0M C5M 150.9(3) . . . . C28 O27 C25 O26 64.2(4) . . . . C28 O27 C25 C31 -56.2(4) . . . . C28 O27 C25 C24 -176.0(3) . . . . C18 O26 C25 O27 56.6(4) . . . . C18 O26 C25 C31 178.8(3) . . . . C18 O26 C25 C24 -59.7(4) . . . . C25 O26 C18 C17 -176.3(3) . . . . C25 O26 C18 C19 60.3(4) . . . . C14 O41 C42 O43 -81.2(4) . . . . C14 O41 C42 C47 156.2(3) . . . . C44 O43 C42 O41 -67.6(4) . . . . C44 O43 C42 C47 53.7(4) . . . . C1P O0P C6K C5K -150.0(4) . . . . C1P O0P C6K C7K 88.8(5) . . . . C98 O97 C95 O96 64.5(4) . . . . C98 O97 C95 C1I -54.0(4) . . . . C98 O97 C95 C94 -175.1(3) . . . . C88 O96 C95 O97 60.6(4) . . . . C88 O96 C95 C1I -178.1(3) . . . . C88 O96 C95 C94 -57.1(4) . . . . C42 O43 C44 C48 179.7(3) . . . . C42 O43 C44 C45 -59.6(4) . . . . C0M O1M C2M C6M 176.7(3) . . . . C0M O1M C2M C3M -59.5(4) . . . . O7M C3M C2M O1M 176.3(3) . . . . C4M C3M C2M O1M 57.0(4) . . . . O7M C3M C2M C6M -64.4(5) . . . . C4M C3M C2M C6M 176.4(4) . . . . O26 C18 C19 C20 -56.2(4) . . . . C17 C18 C19 C20 -176.7(3) . . . . C22 O21 C20 C19 146.5(4) . . . . C22 O21 C20 C24 -93.6(4) . . . . C18 C19 C20 O21 173.6(3) . . . . C18 C19 C20 C24 53.8(4) . . . . C62 C15 C16 C17 0.5(6) . . . . C14 C15 C16 C17 -176.6(3) . . . . C12 C11 C10 C3 -176.4(4) . . . . C10 C11 C12 C13 178.4(3) . . . . C40 C13 C12 C11 -102.5(4) . . . . C14 C13 C12 C11 134.4(4) . . . . O21 C20 C24 C25 -169.4(3) . . . . C19 C20 C24 C25 -53.2(4) . . . . O27 C25 C24 C20 -64.6(4) . . . . O26 C25 C24 C20 55.3(4) . . . . C31 C25 C24 C20 175.2(3) . . . . O0P C6K C7K C2K 171.7(3) . . . . C5K C6K C7K C2K 51.8(4) . . . . C95 O97 C98 C2I -172.5(3) . . . . C95 O97 C98 C99 62.3(4) . . . . O97 C98 C2I C5I -59.2(4) . . . . C99 C98 C2I C5I 62.0(5) . . . . O97 C98 C2I C3I 65.2(4) . . . . C99 C98 C2I C3I -173.5(3) . . . . C8 O1 C2 C3 -13.6(5) . . . . C2P C85 C86 C87 -0.9(8) . . . . C84 C85 C86 C87 -178.7(4) . . . . C2K O1K C84 C85 -86.4(4) . . . . C2K O1K C84 C83 150.3(3) . . . . C86 C85 C84 O1K -5.0(6) . . . . C2P C85 C84 O1K 176.9(4) . . . . C86 C85 C84 C83 117.0(5) . . . . C2P C85 C84 C83 -61.0(5) . . . . C15 C16 C17 C18 121.9(4) . . . . O26 C18 C17 C16 171.2(3) . . . . C19 C18 C17 C16 -66.5(4) . . . . O97 C95 C1I C0I 46.6(4) . . . . O96 C95 C1I C0I -73.9(4) . . . . C94 C95 C1I C0I 165.0(3) . . . . C11 C10 C3 C2 3.7(7) . . . . C11 C10 C3 C9 -178.3(4) . . . . O1 C2 C3 C10 166.8(4) . . . . O1 C2 C3 C9 -11.4(4) . . . . O27 C25 C31 C30 46.8(5) . . . . O26 C25 C31 C30 -75.3(4) . . . . C24 C25 C31 C30 163.2(4) . . . . C84 O1K C2K O3K -77.8(4) . . . . C84 O1K C2K C7K 158.7(3) . . . . C4K O3K C2K O1K -64.6(5) . . . . C4K O3K C2K C7K 57.7(5) . . . . C6K C7K C2K O1K 71.3(4) . . . . C6K C7K C2K O3K -53.1(5) . . . . O97 C95 C94 C90 -66.9(4) . . . . O96 C95 C94 C90 53.1(4) . . . . C1I C95 C94 C90 171.6(3) . . . . C95 O96 C88 C87 179.7(3) . . . . C95 O96 C88 C89 58.1(4) . . . . C90 C89 C88 O96 -55.1(4) . . . . C90 C89 C88 C87 -173.3(3) . . . . C0M O9K C5K C6K -95.3(4) . . . . C0M O9K C5K C4K 145.2(3) . . . . O0P C6K C5K O9K 66.7(4) . . . . C7K C6K C5K O9K -171.4(3) . . . . O0P C6K C5K C4K -175.2(4) . . . . C7K C6K C5K C4K -53.2(5) . . . . C42 O41 C14 C15 -75.8(3) . . . . C42 O41 C14 C13 160.5(3) . . . . C16 C15 C14 O41 -13.0(4) . . . . C62 C15 C14 O41 169.5(3) . . . . C16 C15 C14 C13 107.5(4) . . . . C62 C15 C14 C13 -69.9(4) . . . . C12 C13 C14 O41 67.5(4) . . . . C40 C13 C14 O41 -55.9(4) . . . . C12 C13 C14 C15 -55.9(4) . . . . C40 C13 C14 C15 -179.4(3) . . . . C10 C3 C9 O37 -32.2(6) . . . . C2 C3 C9 O37 146.1(4) . . . . C10 C3 C9 C8 -148.3(4) . . . . C2 C3 C9 C8 30.0(4) . . . . C10 C3 C9 C4 96.0(5) . . . . C2 C3 C9 C4 -85.7(4) . . . . C92 O91 C90 C94 -75.7(5) . . . . C92 O91 C90 C89 164.2(4) . . . . C95 C94 C90 O91 -169.0(3) . . . . C95 C94 C90 C89 -51.8(4) . . . . C88 C89 C90 O91 174.1(3) . . . . C88 C89 C90 C94 52.9(5) . . . . O41 C42 C47 C46 72.5(4) . . . . O43 C42 C47 C46 -50.0(4) . . . . C20 O21 C22 O23 7.1(8) . . . . C20 O21 C22 C4 -168.1(3) . . . . C95 C1I C0I C99 -49.8(4) . . . . C25 C31 C30 C29 -47.7(5) . . . . C50 O49 C45 C46 -103.0(4) . . . . C50 O49 C45 C44 137.5(4) . . . . O43 C44 C45 O49 -178.9(3) . . . . C48 C44 C45 O49 -61.8(5) . . . . O43 C44 C45 C46 61.6(4) . . . . C48 C44 C45 C46 178.6(4) . . . . C31 C30 C29 C28 53.5(5) . . . . C31 C30 C29 C36 177.1(4) . . . . C1I C0I C99 C6I 179.5(3) . . . . C1I C0I C99 C98 56.0(4) . . . . O97 C98 C99 C6I 177.1(4) . . . . C2I C98 C99 C6I 57.0(5) . . . . O97 C98 C99 C0I -60.8(4) . . . . C2I C98 C99 C0I 179.1(3) . . . . O1K C84 C83 C82 67.3(4) . . . . C85 C84 C83 C82 -57.1(5) . . . . O1K C84 C83 C0K -58.9(5) . . . . C85 C84 C83 C0K 176.7(4) . . . . C61 O60 C46 C45 -161.2(6) . . . . C61 O60 C46 C47 80.5(6) . . . . O49 C45 C46 O60 61.0(4) . . . . C44 C45 C46 O60 -179.6(3) . . . . O49 C45 C46 C47 -178.4(3) . . . . C44 C45 C46 C47 -59.0(4) . . . . C42 C47 C46 O60 171.1(3) . . . . C42 C47 C46 C45 53.5(4) . . . . C2 O1 C8 C9 33.0(5) . . . . C2 O1 C8 C7 158.6(4) . . . . O37 C9 C8 O1 -157.2(4) . . . . C3 C9 C8 O1 -37.9(4) . . . . C4 C9 C8 O1 76.3(4) . . . . O37 C9 C8 C7 82.1(5) . . . . C3 C9 C8 C7 -158.6(3) . . . . C4 C9 C8 C7 -44.3(4) . . . . C5I C2I C3I C4I -162.7(4) . . . . C98 C2I C3I C4I 71.1(5) . . . . C85 C86 C87 C88 115.7(5) . . . . O96 C88 C87 C86 179.8(3) . . . . C89 C88 C87 C86 -59.6(5) . . . . C25 O27 C28 C32 -168.3(4) . . . . C25 O27 C28 C29 64.8(5) . . . . C36 C29 C28 O27 177.8(4) . . . . C30 C29 C28 O27 -60.4(5) . . . . C36 C29 C28 C32 56.2(7) . . . . C30 C29 C28 C32 177.9(5) . . . . O1M C0M C5M C4M -50.3(4) . . . . O9K C0M C5M C4M 72.9(4) . . . . C9M O8M C4M C3M -171.7(5) . . . . C9M O8M C4M C5M 68.1(6) . . . . O7M C3M C4M O8M 66.9(4) . . . . C2M C3M C4M O8M -172.7(3) . . . . O7M C3M C4M C5M -172.9(3) . . . . C2M C3M C4M C5M -52.5(4) . . . . C0M C5M C4M O8M 168.9(3) . . . . C0M C5M C4M C3M 50.2(5) . . . . O23 C22 C4 C5 51.3(8) . . . . O21 C22 C4 C5 -133.4(4) . . . . O23 C22 C4 C9 -74.1(7) . . . . O21 C22 C4 C9 101.2(4) . . . . O37 C9 C4 C22 48.3(4) . . . . C3 C9 C4 C22 -79.1(4) . . . . C8 C9 C4 C22 171.4(3) . . . . O37 C9 C4 C5 -77.0(4) . . . . C3 C9 C4 C5 155.6(3) . . . . C8 C9 C4 C5 46.1(5) . . . . C7 C6 C5 C4 11.4(7) . . . . C38 C6 C5 C4 -171.6(4) . . . . C22 C4 C5 C6 -153.9(4) . . . . C9 C4 C5 C6 -31.8(6) . . . . C5 C6 C7 O39 -134.8(4) . . . . C38 C6 C7 O39 48.1(5) . . . . C5 C6 C7 C8 -7.2(6) . . . . C38 C6 C7 C8 175.7(4) . . . . O1 C8 C7 O39 36.1(5) . . . . C9 C8 C7 O39 153.6(4) . . . . O1 C8 C7 C6 -92.3(5) . . . . C9 C8 C7 C6 25.2(5) . . . . C52 O51 C50 O49 -66.8(5) . . . . C52 O51 C50 C55 54.7(5) . . . . C45 O49 C50 O51 -92.7(4) . . . . C45 O49 C50 C55 146.0(5) . . . . C72 C73 C80 C81 9.6(9) . . . . C79 C73 C80 C81 -177.4(5) . . . . C82 C81 C80 C73 -174.7(5) . . . . C80 C81 C82 C83 -177.1(4) . . . . C0K C83 C82 C81 -99.9(6) . . . . C84 C83 C82 C81 134.6(5) . . . . C2K O3K C4K C8K 177.7(5) . . . . C2K O3K C4K C5K -60.2(5) . . . . O9K C5K C4K O3K 176.6(4) . . . . C6K C5K C4K O3K 56.9(5) . . . . O9K C5K C4K C8K -65.7(7) . . . . C6K C5K C4K C8K 174.6(6) . . . . C78 O71 C72 C73 -17.4(7) . . . . C80 C73 C72 O71 162.4(6) . . . . C79 C73 C72 O71 -11.7(6) . . . . C90 O91 C92 O93 9.3(10) . . . . C90 O91 C92 C74 -170.6(4) . . . . O93 C92 C74 C75 27.3(11) . . . . O91 C92 C74 C75 -152.8(6) . . . . O93 C92 C74 C79 -100.5(8) . . . . O91 C92 C74 C79 79.4(5) . . . . C59 O58 C54 C53 -172.1(9) . . . . C59 O58 C54 C55 59.4(11) . . . . C80 C73 C79 O7I -21.6(8) . . . . C72 C73 C79 O7I 152.8(5) . . . . C80 C73 C79 C78 -140.6(6) . . . . C72 C73 C79 C78 33.9(6) . . . . C80 C73 C79 C74 103.2(6) . . . . C72 C73 C79 C74 -82.4(5) . . . . C92 C74 C79 O7I 38.6(5) . . . . C75 C74 C79 O7I -87.9(5) . . . . C92 C74 C79 C73 -87.8(4) . . . . C75 C74 C79 C73 145.7(4) . . . . C92 C74 C79 C78 163.3(4) . . . . C75 C74 C79 C78 36.9(6) . . . . C50 O51 C52 C56 174.3(5) . . . . C50 O51 C52 C53 -63.5(6) . . . . O27 C28 C32 C35 -44.2(5) . . . . C29 C28 C32 C35 78.6(6) . . . . O27 C28 C32 C33 85.0(7) . . . . C29 C28 C32 C33 -152.2(5) . . . . C75 C76 C77 O9I -150.2(6) . . . . C8I C76 C77 O9I 34.3(9) . . . . C75 C76 C77 C78 -20.3(10) . . . . C8I C76 C77 C78 164.2(6) . . . . C72 O71 C78 C77 162.4(6) . . . . C72 O71 C78 C79 39.6(7) . . . . O9I C77 C78 O71 58.5(9) . . . . C76 C77 C78 O71 -75.4(7) . . . . O9I C77 C78 C79 173.4(6) . . . . C76 C77 C78 C79 39.5(8) . . . . O7I C79 C78 O71 -164.6(6) . . . . C73 C79 C78 O71 -44.7(7) . . . . C74 C79 C78 O71 71.5(6) . . . . O7I C79 C78 C77 76.7(9) . . . . C73 C79 C78 C77 -163.4(6) . . . . C74 C79 C78 C77 -47.3(7) . . . . O51 C50 C55 C54 -43.1(6) . . . . O49 C50 C55 C54 79.1(7) . . . . C53 C54 C55 C50 45.8(7) . . . . O58 C54 C55 C50 172.9(5) . . . . O58 C54 C53 O57 57.3(7) . . . . C55 C54 C53 O57 -176.8(5) . . . . O58 C54 C53 C52 -177.7(5) . . . . C55 C54 C53 C52 -51.8(6) . . . . O51 C52 C53 O57 -174.8(5) . . . . C56 C52 C53 O57 -52.2(8) . . . . O51 C52 C53 C54 58.8(7) . . . . C56 C52 C53 C54 -178.6(6) . . . . C77 C76 C75 C74 11.1(12) . . . . C8I C76 C75 C74 -173.5(7) . . . . C92 C74 C75 C76 -143.6(7) . . . . C79 C74 C75 C76 -20.0(9) . . . . C28 C32 C33 C34 59.8(8) . . . . C35 C32 C33 C34 -173.4(6) . . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 55196.11 18174.95 622.01 o 4 0 0 230.29 10.01 8.29 o 6 0 0 110.53 386.29 27.99 o 8 0 0 5545.90 2523.65 110.76 o 10 0 0 6878.89 6340.83 250.74 o 12 0 0 3268.65 4274.31 73.55 o 14 0 0 8220.69 9214.41 165.18 o 16 0 0 103.02 106.55 12.55 o 18 0 0 59.54 65.62 9.31 o 20 0 0 7.23 9.39 6.25 o 1 1 0 20895.90 21942.59 747.11 o 2 1 0 1804.42 7048.86 244.55 o 4 1 0 48580.09 65051.62 2018.70 o 5 1 0 29781.48 40395.94 2984.47 o 6 1 0 7098.01 5142.68 192.31 o 7 1 0 1536.10 1019.05 53.77 o 8 1 0 8186.96 6519.12 247.48 o 9 1 0 1186.35 1129.51 64.62 o 10 1 0 227.26 110.60 23.87 o 11 1 0 5433.58 5793.79 75.33 o 12 1 0 7391.15 6946.04 89.98 o 13 1 0 3.68 71.53 6.14 o 14 1 0 201.03 152.66 7.05 o 15 1 0 0.34 27.21 4.65 o 16 1 0 181.13 254.10 8.49 o 17 1 0 32.19 28.76 5.02 o 18 1 0 33.51 29.80 4.97 o 19 1 0 40.25 45.21 5.16 o 20 1 0 89.24 85.11 8.08 o 0 2 0 57859.34 46277.45 1112.94 o 1 2 0 83368.96 31145.81 748.39 o 2 2 0 29560.23 22341.90 442.27 o 3 2 0 6201.89 14482.52 560.23 o 4 2 0 166577.52 127367.75 4325.23 o 5 2 0 3149.35 3759.59 96.18 o 6 2 0 1512.98 710.24 23.14 o 7 2 0 462.71 1766.24 80.11 o 9 2 0 1943.83 1985.91 95.40 o 10 2 0 2254.76 1962.53 99.02 o 11 2 0 332.65 275.47 8.37 o 12 2 0 402.23 292.91 8.32 o 13 2 0 632.80 1121.55 24.75 o 14 2 0 15.57 -0.30 4.77 o 15 2 0 77.67 123.87 6.41 o 16 2 0 1545.64 1475.63 27.10 o 17 2 0 0.59 15.36 4.48 o 18 2 0 230.43 296.89 10.40 o 19 2 0 123.28 154.80 7.92 o 20 2 0 12.56 25.04 5.30 o 1 3 0 5506.73 2561.16 64.10 o 2 3 0 10357.78 8331.94 166.02 o 3 3 0 24873.90 11484.04 198.98 o 4 3 0 13567.96 15816.18 315.40 o 5 3 0 13106.40 10389.17 208.65 o 6 3 0 172.79 855.54 23.71 o 7 3 0 3295.78 3951.74 85.21 o 8 3 0 14169.48 13407.89 340.59 o 9 3 0 1628.01 2295.29 75.57 o 10 3 0 1163.52 1817.13 66.45 o 11 3 0 874.79 1312.29 21.53 o 12 3 0 811.48 662.29 11.41 o 13 3 0 141.87 229.42 8.42 o 14 3 0 4406.16 3947.09 53.48 o 15 3 0 564.96 564.65 14.52 o 16 3 0 442.02 361.84 15.20 o 17 3 0 658.55 506.99 14.78 o 18 3 0 105.90 115.03 7.30 o 19 3 0 9.58 15.23 5.39 o 20 3 0 4.96 5.04 4.79 o 0 4 0 47423.09 36039.83 870.27 o 1 4 0 1483.57 904.31 16.03 o 3 4 0 51221.53 50842.05 987.15 o 4 4 0 17099.67 17073.02 340.44 o 5 4 0 17898.35 24395.65 486.62 o 6 4 0 6430.29 8666.91 178.45 o 7 4 0 134.48 16.85 4.82 o 8 4 0 6315.52 7733.45 204.34 o 9 4 0 168.70 100.17 15.44 o 10 4 0 1564.68 1559.23 59.66 o 11 4 0 23.54 8.59 3.17 o 12 4 0 1122.93 1123.83 16.39 o 13 4 0 1287.91 1378.77 22.35 o 14 4 0 732.63 483.71 11.33 o 15 4 0 42.07 74.97 7.28 o 16 4 0 631.14 709.06 16.66 o 17 4 0 13.91 4.67 5.94 o 18 4 0 503.08 522.47 12.88 o 19 4 0 28.22 59.40 6.86 o 20 4 0 249.52 278.55 10.21 o 1 5 0 6126.62 2684.38 58.15 o 3 5 0 2590.73 2544.20 51.62 o 4 5 0 2061.25 1578.89 31.82 o 5 5 0 360.14 117.09 7.99 o 6 5 0 65.77 155.67 9.41 o 7 5 0 14792.86 19462.74 391.75 o 8 5 0 771.30 519.62 27.36 o 9 5 0 2281.22 2422.80 78.64 o 10 5 0 6331.04 5069.37 199.09 o 11 5 0 1703.74 1878.51 30.52 o 12 5 0 1835.43 2205.84 28.16 o 13 5 0 258.60 155.22 7.25 o 14 5 0 350.35 410.14 12.33 o 15 5 0 162.20 158.19 9.94 o 16 5 0 492.13 515.64 15.79 o 17 5 0 33.97 47.04 6.33 o 18 5 0 133.09 231.29 8.58 o 19 5 0 29.32 72.54 6.92 o 20 5 0 206.38 232.17 17.10 o 0 6 0 3456.42 4276.35 107.93 o 1 6 0 1226.60 2799.77 61.57 o 2 6 0 14419.49 19288.57 318.12 o 3 6 0 455.74 586.09 13.08 o 4 6 0 323.67 1391.95 33.50 o 5 6 0 751.27 497.16 16.71 o 6 6 0 34.72 110.78 12.43 o 7 6 0 609.69 512.25 28.29 o 8 6 0 4466.12 4648.15 112.08 o 9 6 0 139.43 33.04 17.82 o 10 6 0 77.77 106.13 6.05 o 11 6 0 1410.05 917.51 16.26 o 12 6 0 538.87 502.61 13.49 o 13 6 0 1503.39 1801.11 34.97 o 14 6 0 3305.13 3398.60 60.25 o 15 6 0 278.96 292.42 12.10 o 16 6 0 3345.14 3306.74 58.71 o 17 6 0 394.47 465.38 14.06 o 18 6 0 21.45 14.09 5.44 o 19 6 0 25.35 18.97 4.94 o 20 6 0 110.68 116.98 17.00 o 1 7 0 3445.68 3204.58 70.66 o 2 7 0 16402.27 15156.24 304.89 o 3 7 0 605.37 871.36 17.87 o 4 7 0 1546.37 1544.16 44.38 o 5 7 0 16449.55 8599.97 179.49 o 6 7 0 730.38 663.91 21.56 o 7 7 0 2280.27 3167.04 73.31 o 8 7 0 3368.38 2459.07 73.86 o 9 7 0 555.51 567.65 30.06 o 10 7 0 8.17 71.24 7.91 o 11 7 0 172.81 177.68 6.39 o 12 7 0 519.88 381.12 10.54 o 13 7 0 1053.13 761.45 18.77 o 14 7 0 690.42 642.40 16.32 o 15 7 0 54.17 16.82 6.47 o 16 7 0 40.13 29.07 7.09 o 17 7 0 41.41 26.92 7.27 o 18 7 0 19.19 29.26 6.00 o 19 7 0 184.06 195.67 8.05 o 20 7 0 0.02 5.98 8.08 o 0 8 0 1457.72 1397.08 40.58 o 1 8 0 955.47 104.68 8.17 o 2 8 0 16948.14 15663.65 315.82 o 3 8 0 187.17 220.17 11.02 o 4 8 0 4085.58 3318.54 61.62 o 5 8 0 732.69 1138.56 25.15 o 6 8 0 304.04 987.27 30.90 o 7 8 0 3274.65 2677.32 73.08 o 8 8 0 895.30 801.41 23.25 o 9 8 0 240.37 686.05 44.17 o 10 8 0 13.04 24.44 5.03 o 11 8 0 759.73 640.88 13.47 o 12 8 0 746.03 1327.60 24.34 o 13 8 0 107.91 125.65 6.58 o 14 8 0 59.72 105.64 7.01 o 15 8 0 242.21 195.91 9.44 o 16 8 0 471.54 460.27 16.94 o 17 8 0 150.21 162.49 9.71 o 18 8 0 89.41 86.87 8.80 o 19 8 0 183.03 278.04 11.65 o 20 8 0 63.64 50.06 8.72 o 1 9 0 3919.71 5730.13 166.56 o 2 9 0 1121.04 660.62 21.93 o 3 9 0 2584.97 3023.44 69.65 o 4 9 0 9188.68 10532.88 216.95 o 5 9 0 18.22 10.54 6.05 o 6 9 0 1009.35 1150.12 80.19 o 7 9 0 953.08 1081.70 39.66 o 8 9 0 1386.76 2109.67 65.86 o 9 9 0 14.47 38.00 6.65 o 10 9 0 389.07 547.86 15.49 o 11 9 0 862.73 638.52 14.37 o 12 9 0 528.94 458.38 11.25 o 13 9 0 548.52 648.39 13.99 o 14 9 0 65.23 95.97 6.75 o 15 9 0 84.71 117.52 8.68 o 16 9 0 1918.28 1806.34 44.84 o 17 9 0 89.21 67.95 7.49 o 18 9 0 37.06 8.71 5.12 o 19 9 0 117.12 173.00 14.20 o 20 9 0 66.00 25.00 7.07 o 0 10 0 6473.71 4644.83 176.59 o 1 10 0 6705.36 7167.45 116.91 o 2 10 0 3061.09 3617.48 82.69 o 3 10 0 4934.10 4835.15 106.59 o 4 10 0 643.11 433.16 18.12 o 5 10 0 7117.16 9754.49 203.76 o 6 10 0 2531.23 2032.63 59.54 o 7 10 0 1051.75 1227.09 44.79 o 8 10 0 976.42 671.94 30.30 o 9 10 0 912.92 1532.83 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11.74 o -5 23 2 16.15 8.85 7.01 o -4 23 2 496.61 373.91 12.67 o -3 23 2 575.29 574.05 14.57 o -2 23 2 432.56 560.48 13.34 o -1 23 2 980.66 1203.49 23.51 o 0 23 2 12.86 52.76 6.53 o 1 23 2 982.01 1166.02 20.91 o 2 23 2 433.10 583.62 13.06 o 3 23 2 577.75 559.66 13.81 o 4 23 2 506.44 394.46 11.36 o 5 23 2 15.41 4.92 5.79 o 6 23 2 371.05 325.94 10.59 o 7 23 2 19.78 23.80 6.01 o 8 23 2 40.59 62.40 6.86 o 9 23 2 23.25 30.66 6.90 o 10 23 2 141.46 150.96 12.52 o 11 23 2 74.41 151.69 11.40 o 12 23 2 50.27 63.13 8.44 o 13 23 2 57.00 30.58 6.35 o 14 23 2 150.02 127.83 9.84 o -13 24 2 107.91 108.95 6.77 o -12 24 2 42.46 37.71 5.95 o -11 24 2 14.80 6.93 4.92 o -10 24 2 19.64 4.35 5.32 o -9 24 2 90.19 113.42 7.89 o -8 24 2 52.82 50.06 7.94 o -7 24 2 208.03 206.93 10.33 o -6 24 2 15.88 25.92 6.94 o -5 24 2 175.81 193.07 10.13 o -4 24 2 97.73 70.55 7.74 o -3 24 2 27.11 30.37 6.01 o -2 24 2 596.30 637.83 17.50 o -1 24 2 213.50 283.47 10.89 o 0 24 2 145.77 56.82 6.73 o 1 24 2 215.13 267.65 11.35 o 2 24 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o 4 27 2 146.56 169.12 9.59 o 5 27 2 60.91 73.40 8.18 o 6 27 2 60.26 30.42 7.54 o 7 27 2 0.87 4.82 6.65 o 8 27 2 207.43 262.37 13.17 o 9 27 2 49.13 52.32 6.65 o -8 28 2 42.15 33.08 5.89 o -7 28 2 95.90 140.70 10.60 o -6 28 2 16.42 18.54 5.05 o -5 28 2 68.72 56.37 9.33 o -4 28 2 93.75 76.27 5.51 o -3 28 2 190.32 210.37 9.79 o -2 28 2 276.15 292.79 14.19 o -1 28 2 119.23 118.56 9.77 o 0 28 2 273.24 238.77 19.73 o 1 28 2 116.54 99.50 9.23 o 2 28 2 279.99 288.57 14.38 o 3 28 2 192.31 197.76 11.88 o 4 28 2 90.16 73.10 11.64 o 5 28 2 69.61 58.27 7.16 o 6 28 2 15.22 11.89 6.63 o 7 28 2 95.77 161.57 13.58 o 8 28 2 43.26 39.31 7.85 o 9 28 2 78.88 95.81 8.26 o -7 29 2 54.02 55.33 7.76 o -6 29 2 12.60 25.90 5.30 o -5 29 2 3.89 13.06 5.44 o -4 29 2 120.36 126.84 20.64 o -3 29 2 266.04 262.74 12.54 o -2 29 2 226.74 203.29 11.24 o -1 29 2 42.51 39.03 7.03 o 0 29 2 4.02 12.14 5.77 o 1 29 2 43.01 39.78 10.84 o 2 29 2 230.87 191.09 23.32 o 3 29 2 269.35 228.29 16.03 o 4 29 2 119.59 121.00 7.75 o 5 29 2 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732.89 737.85 21.79 o -4 6 20 110.69 47.42 6.70 o -3 6 20 523.42 602.09 15.00 o -2 6 20 286.96 393.33 12.37 o -1 6 20 144.31 342.68 13.26 o 0 6 20 27.24 129.84 9.41 o 1 6 20 144.20 334.28 14.83 o 2 6 20 290.40 422.78 10.99 o 3 6 20 520.31 639.01 15.44 o 4 6 20 112.18 55.95 7.11 o 5 6 20 736.27 780.19 18.95 o 6 6 20 83.21 60.97 6.96 o 7 6 20 739.45 739.59 22.14 o 8 6 20 146.61 100.21 6.74 o 9 6 20 421.73 475.82 16.89 o 10 6 20 277.95 195.72 18.68 o 11 6 20 694.12 685.69 33.06 o 12 6 20 75.46 85.47 8.40 o 13 6 20 36.63 85.94 7.35 o 14 6 20 62.17 40.49 5.07 o 15 6 20 13.65 10.81 6.74 o -15 7 20 95.53 78.18 8.61 o -14 7 20 22.78 13.47 3.69 o -13 7 20 13.50 27.33 4.81 o -12 7 20 47.51 39.06 5.77 o -11 7 20 48.66 29.35 11.29 o -10 7 20 336.79 286.49 13.24 o -9 7 20 760.88 636.26 28.15 o -8 7 20 424.08 438.90 27.22 o -7 7 20 36.47 42.47 7.44 o -6 7 20 964.45 1188.46 26.70 o -5 7 20 109.75 68.05 7.65 o -4 7 20 548.46 531.60 17.57 o -3 7 20 848.84 805.77 37.48 o -2 7 20 893.35 745.08 18.53 o -1 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551.35 436.13 16.26 o -3 12 20 591.60 526.93 19.61 o -2 12 20 785.43 765.10 25.68 o -1 12 20 809.23 985.09 23.81 o 0 12 20 20.39 4.07 7.27 o 1 12 20 808.19 978.70 27.77 o 2 12 20 787.42 772.59 20.74 o 3 12 20 596.34 583.60 20.39 o 4 12 20 554.91 460.22 18.66 o 5 12 20 158.48 180.23 9.47 o 6 12 20 86.90 88.22 20.61 o 7 12 20 231.61 129.14 135.87 o 10 12 20 99.35 164.94 15.05 o 11 12 20 140.47 149.13 13.39 o 12 12 20 16.75 29.67 8.11 o 13 12 20 0.01 9.00 5.39 o -13 13 20 270.56 195.26 8.79 o -12 13 20 146.98 168.91 7.60 o -11 13 20 128.58 158.82 10.31 o -10 13 20 53.61 82.09 15.37 o -9 13 20 1.40 3.40 7.61 o -8 13 20 1.89 0.91 9.81 o -7 13 20 225.04 279.92 12.99 o -6 13 20 90.51 46.17 6.74 o -5 13 20 78.34 94.22 9.73 o -4 13 20 130.16 174.49 11.62 o -3 13 20 909.57 756.88 23.78 o -2 13 20 176.66 255.10 11.73 o -1 13 20 208.60 211.70 11.70 o 0 13 20 678.52 601.34 19.94 o 1 13 20 207.75 197.70 10.48 o 2 13 20 175.72 242.83 11.34 o 3 13 20 911.30 823.62 33.11 o 4 13 20 133.79 182.13 14.92 o 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11.13 o -7 1 28 14.05 7.77 4.65 o -6 1 28 3.11 5.07 5.04 o -5 1 28 10.62 22.61 6.38 o -4 1 28 28.69 23.06 7.98 o -3 1 28 6.44 12.53 5.08 o -2 1 28 65.69 99.15 6.12 o -1 1 28 113.30 109.12 5.23 o 0 1 28 6.24 2.30 3.69 o 1 1 28 114.80 114.16 5.32 o 2 1 28 63.07 94.12 5.55 o 3 1 28 6.57 5.63 4.39 o 4 1 28 28.67 31.15 5.05 o 5 1 28 10.32 16.05 3.87 o 6 1 28 2.88 2.21 3.70 o 7 1 28 15.07 14.69 6.75 o -9 2 28 70.78 80.51 6.96 o -8 2 28 61.47 34.04 6.21 o -7 2 28 92.17 88.12 13.35 o -6 2 28 45.88 36.83 5.67 o -5 2 28 70.10 64.76 7.17 o -4 2 28 132.42 93.81 10.07 o -3 2 28 39.02 44.32 5.52 o -2 2 28 25.51 27.38 4.75 o -1 2 28 4.52 -2.08 3.60 o 0 2 28 443.09 483.88 12.63 o 1 2 28 4.47 0.71 3.64 o 2 2 28 26.99 20.53 3.71 o 3 2 28 39.25 42.44 4.56 o 4 2 28 132.27 88.60 6.22 o 5 2 28 70.09 57.27 4.50 o 6 2 28 46.78 37.23 8.66 o 7 2 28 90.31 95.76 20.33 o 9 2 28 70.29 75.47 6.65 o -8 3 28 58.74 36.63 5.29 o -7 3 28 257.51 229.46 39.35 o -6 3 28 26.98 29.56 10.26 o -5 3 28 34.81 28.70 6.54 o -4 3 28 3.39 17.80 5.29 o -3 3 28 42.98 93.80 8.64 o -2 3 28 125.48 146.95 9.00 o -1 3 28 90.90 58.62 4.63 o 0 3 28 119.74 125.68 7.04 o 1 3 28 87.66 58.74 4.33 o 2 3 28 126.59 135.34 5.39 o 3 3 28 43.38 79.00 4.98 o 4 3 28 2.64 12.66 5.32 o 5 3 28 35.85 34.52 6.00 o 6 3 28 26.85 32.40 8.40 o 7 3 28 257.35 163.61 7.11 o -8 4 28 148.47 76.07 7.83 o -7 4 28 185.36 149.17 19.93 o -6 4 28 144.54 154.55 12.14 o -5 4 28 44.97 45.66 9.11 o -4 4 28 112.13 118.09 7.05 o -3 4 28 19.38 34.69 9.06 o -2 4 28 27.02 26.05 5.45 o -1 4 28 106.17 108.09 6.33 o 0 4 28 111.66 143.88 6.32 o 1 4 28 104.78 106.47 4.90 o 2 4 28 27.83 20.15 3.56 o 3 4 28 18.68 33.56 4.34 o 4 4 28 114.35 118.67 11.94 o 5 4 28 43.72 37.46 6.26 o 6 4 28 142.64 145.23 12.34 o 7 4 28 180.89 122.56 8.02 o -8 5 28 98.62 55.29 6.32 o -7 5 28 56.73 42.02 7.18 o -6 5 28 120.68 157.49 33.94 o -5 5 28 206.09 255.24 15.88 o -4 5 28 51.11 23.32 8.74 o -3 5 28 4.34 4.41 5.78 o -2 5 28 3.64 3.85 5.89 o -1 5 28 3.74 -2.44 4.83 o 0 5 28 393.73 462.14 11.56 o 1 5 28 3.91 3.43 3.18 o 2 5 28 3.85 0.74 3.87 o 3 5 28 4.66 4.69 4.66 o 4 5 28 50.21 35.20 8.77 o 5 5 28 205.60 220.69 10.52 o 6 5 28 121.40 156.25 12.34 o 7 5 28 56.82 28.27 5.11 o -8 6 28 12.65 13.68 5.52 o -7 6 28 41.44 31.99 4.39 o -6 6 28 25.32 28.35 5.21 o -5 6 28 38.39 42.90 9.24 o -4 6 28 127.87 106.32 11.22 o -3 6 28 113.99 91.67 11.14 o -2 6 28 25.72 18.27 10.45 o -1 6 28 12.60 13.12 4.68 o 0 6 28 0.79 9.53 4.33 o 1 6 28 12.35 11.51 6.05 o 2 6 28 25.07 23.16 4.03 o 3 6 28 112.75 61.10 5.64 o 4 6 28 128.10 91.54 6.02 o 5 6 28 38.32 33.69 8.55 o 6 6 28 25.24 26.79 6.98 o 7 6 28 40.98 27.71 5.08 o -7 7 28 76.74 50.27 9.06 o -6 7 28 35.60 13.45 4.53 o -5 7 28 31.47 40.34 5.64 o -4 7 28 58.65 104.62 11.83 o -3 7 28 115.30 178.38 13.56 o -1 7 28 30.05 39.43 9.08 o 0 7 28 32.42 43.60 8.11 o 1 7 28 29.77 31.30 6.27 o 2 7 28 142.83 162.84 7.65 o 3 7 28 115.47 146.29 9.36 o 4 7 28 60.56 100.91 7.62 o 5 7 28 31.95 25.24 6.38 o 7 7 28 76.90 48.35 5.56 o -7 8 28 25.88 16.75 5.92 o 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127.25 6.94 o -1 11 28 36.11 37.43 4.38 o 0 11 28 43.28 21.44 4.13 o 1 11 28 36.11 36.29 3.91 o 2 11 28 97.17 172.78 11.70 o 5 11 28 0.22 0.57 4.13 o -4 12 28 105.17 64.02 6.10 o -3 12 28 2.98 23.10 10.76 o -2 12 28 207.82 194.40 11.25 o -1 12 28 91.61 69.65 4.99 o 0 12 28 401.96 457.29 55.16 o 1 12 28 89.35 87.49 7.51 o -2 13 28 12.47 17.19 4.76 o 0 13 28 14.73 11.33 4.56 o 1 0 29 11.57 14.14 3.55 o 2 0 29 1.41 -3.16 3.32 o 3 0 29 3.43 2.58 3.14 o 4 0 29 27.69 15.54 7.04 o 5 0 29 149.31 154.17 14.91 o 6 0 29 28.13 3.73 4.46 o 7 0 29 58.15 65.49 7.37 o -7 1 29 151.82 128.49 6.51 o -6 1 29 34.63 26.88 4.93 o -5 1 29 106.96 181.59 15.54 o -4 1 29 111.43 109.81 7.76 o -3 1 29 36.08 47.95 5.32 o -2 1 29 2.29 -1.75 3.28 o -1 1 29 27.23 28.24 3.71 o 0 1 29 27.78 12.54 3.16 o 1 1 29 25.90 34.97 3.49 o 2 1 29 2.61 2.79 3.38 o 3 1 29 34.02 43.79 4.50 o 4 1 29 108.49 112.29 6.24 o 5 1 29 104.41 148.02 8.52 o 6 1 29 35.53 25.63 7.91 o 7 1 29 151.86 130.08 9.48 o -7 2 29 89.81 127.46 6.35 o -6 2 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88.76 148.28 11.65 o 4 4 29 14.08 16.77 4.64 o 5 4 29 118.85 77.94 8.06 o 6 4 29 41.63 26.20 5.62 o -6 5 29 62.83 37.18 4.30 o -5 5 29 14.61 27.33 6.74 o -4 5 29 113.58 112.82 10.09 o -3 5 29 63.67 89.23 10.37 o -2 5 29 3.63 -3.56 4.38 o -1 5 29 149.91 213.00 8.48 o 0 5 29 101.37 63.72 4.69 o 1 5 29 152.48 220.09 8.39 o 2 5 29 3.62 3.00 4.15 o 3 5 29 62.79 68.08 13.68 o 4 5 29 114.04 126.64 7.25 o 5 5 29 14.47 32.90 6.68 o -6 6 29 14.32 30.18 3.71 o -5 6 29 118.75 93.34 11.48 o -4 6 29 28.13 31.50 7.13 o -2 6 29 121.78 110.12 8.15 o -1 6 29 133.68 167.76 11.26 o 0 6 29 72.73 87.89 5.81 o 1 6 29 134.15 167.67 8.59 o 2 6 29 122.08 120.43 11.18 o 3 6 29 4.04 25.09 5.26 o 4 6 29 26.95 21.59 6.60 o 5 6 29 119.84 100.83 8.60 o -5 7 29 21.60 28.07 5.59 o -4 7 29 45.85 34.26 6.98 o -2 7 29 103.13 146.10 12.19 o -1 7 29 6.91 11.91 6.62 o 0 7 29 55.30 64.25 6.88 o 1 7 29 7.03 11.04 4.49 o 2 7 29 100.37 139.22 8.11 o 3 7 29 132.37 150.33 7.98 o 4 7 29 45.68 30.63 6.72 o -5 8 29 227.30 249.72 12.53 o -4 8 29 246.28 189.91 31.73 o -3 8 29 197.51 222.57 41.88 o -2 8 29 9.83 1.26 6.12 o -1 8 29 98.03 140.43 10.42 o 0 8 29 58.09 32.40 5.54 o 1 8 29 96.24 131.90 5.97 o 2 8 29 10.04 10.83 6.82 o 3 8 29 194.18 237.77 10.30 o 4 8 29 246.96 186.09 10.85 o -4 9 29 25.84 21.67 5.17 o -3 9 29 66.78 45.44 8.72 o -2 9 29 151.66 134.03 7.03 o -1 9 29 11.68 17.53 3.48 o 0 9 29 0.38 8.26 4.11 o 1 9 29 11.68 19.51 4.04 o 2 9 29 151.91 138.24 17.38 o 3 9 29 68.92 41.48 5.73 o -3 10 29 163.69 139.45 21.91 o -2 10 29 139.17 94.35 5.26 o -1 10 29 539.19 300.07 11.00 o 0 10 29 244.20 313.20 11.17 o 1 10 29 542.04 328.33 11.95 o 0 0 30 357.09 344.41 43.34 o 1 0 30 12.44 7.09 2.59 o 2 0 30 1.30 2.47 2.37 o 3 0 30 17.26 28.23 3.71 o 4 0 30 38.86 22.23 5.96 o 5 0 30 1.45 -2.06 3.47 o -5 1 30 24.20 23.67 3.86 o -4 1 30 94.64 38.37 6.49 o -3 1 30 7.55 2.30 2.79 o -2 1 30 48.62 22.35 3.27 o -1 1 30 27.37 28.95 2.86 o 0 1 30 42.56 14.63 2.67 o 1 1 30 26.46 30.46 3.04 o 2 1 30 49.60 19.00 2.64 o 3 1 30 7.51 2.20 5.07 o 4 1 30 94.03 42.26 6.18 o -5 2 30 82.44 97.08 10.58 o -4 2 30 78.49 35.33 6.51 o -3 2 30 74.09 35.38 4.80 o -2 2 30 94.51 60.96 4.16 o -1 2 30 12.39 -0.43 2.85 o 0 2 30 43.16 36.22 3.33 o 1 2 30 11.94 4.14 2.40 o 2 2 30 94.52 52.43 4.17 o 3 2 30 73.99 30.68 3.36 o 4 2 30 78.34 29.21 5.85 o -5 3 30 113.27 95.78 6.94 o -4 3 30 17.04 7.89 2.97 o -3 3 30 20.56 9.43 4.21 o -2 3 30 116.66 140.64 6.14 o -1 3 30 115.81 96.84 4.37 o 0 3 30 43.45 55.49 3.86 o 1 3 30 115.40 115.29 9.24 o 2 3 30 115.94 137.49 23.89 o 3 3 30 20.20 12.77 3.86 o 4 3 30 17.64 15.51 5.66 o -4 4 30 112.38 70.24 4.51 o -3 4 30 102.53 92.05 5.95 o -2 4 30 40.69 52.68 4.28 o -1 4 30 27.55 26.92 3.89 o 0 4 30 31.41 7.73 3.85 o 1 4 30 27.36 30.57 5.29 o 2 4 30 40.94 49.39 5.01 o 3 4 30 103.42 105.87 8.93 o -4 5 30 6.11 3.05 3.18 o -3 5 30 341.52 276.62 19.80 o -2 5 30 24.16 38.86 3.91 o -1 5 30 6.47 14.32 3.40 o 0 5 30 207.74 223.87 7.48 o 1 5 30 6.80 14.82 4.26 o 2 5 30 23.42 39.39 6.43 o -3 6 30 9.05 2.60 4.38 o -2 6 30 36.42 32.36 3.43 o -1 6 30 3.00 8.98 3.10 o 0 6 30 81.66 40.06 3.64 o 1 6 30 2.89 7.94 5.32 o 2 6 30 36.13 42.57 6.11 o 3 6 30 8.73 8.67 4.72 o -2 7 30 2.91 -0.49 3.18 o -1 7 30 112.77 95.76 5.43 o 0 7 30 17.83 6.90 4.92 o 1 7 30 113.35 94.90 5.54 o 2 7 30 2.63 4.29 3.06 o 1 8 30 64.94 36.36 5.17 o